IQTCUB TFM Màster+ Clean and sustainable energy
The Institute of Theoretical and Computational Chemistry of the University of Barcelona (IQTCUB) offers two fellowships to students who are finishing their undergraduate university studies and are interested in pursuing an official master’s degree at the UB and at the same time in collaborating on a research project in the IQTC, in the frame of the Màster+ UB program. VISIT https://www.iqtc.ub.edu/education-outreach/fellowships/ for more information.
The following projects are available at the IQTC:
Computational characterization of nanostructured materials under reactive environments using methods based on quantum mechanics and machine-learning (Dr Albert Bruix)
Nanostructuring greatly expands the possibilities for designing novel materials with improved functionality, but their increased complexity hinders their characterization and understanding. The goal of our research group is to investigate complex nanomaterials with applications in catalysis and other energy-related applications by combining first-principles calculations, concepts from statistical mechanics and thermodynamics, multi-scale modelling approaches, global optimization algorithms, and machine learning methods.
Towards Sustainable Fuels Using Visible Photoactive Semiconductors (Dr Angel Morales)
Climate change is one of the most important problems of our society and its mitigation is a great challenge nowadays. Alternative and sustainable energy sources to fossil fuels are highly demanding to reduce the CO2emissions. Heterogeneous photocatalysis constitutes a plausible route to this purpose. This is based on photoactive semiconductor materials in the visible region of the solar spectrum. The activation of the semiconducting materials by light promotes the generation of species such as electron and holes, which play a fundamental role in the generation of fuels like methanol and hydrogen from CO2 and H2O, respectively. The goal of the present project is to shed light on further insights beyond the ground state by investigating specifically the PES in the excited states. We will focus on the photoinduced adsorption of all species (e.g., reactants, intermediates, products). This constitutes an unexplored landscape where the presence of excited charges at the surface will promote alternative adsorption configurations and intermediates not observed in the ground state.
Micro kinetic study based on DFT data of CO2 hydrogenation reaction with some Ni-based catalysts (Prof. Ramon Sayos)
A microkinetic study of the CO2 hydrogenation reaction with several solid catalysts (e.g., Ni(111), Ni/TiC,.. ) for different partial pressures and temperatures will be carried out by means of transition state theory reaction rates based on DFT data. The results will be compared with earlier kinetic Monte Carlo studies and available experimental data.
Deadline: 12/07/2021